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CHEMBLOCK-ZINC01430237

 MMsINC code: MMs00523353
Type: Neutral
Formula: C18H15N7O
SMILES:   Oc1cc(ccc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H15N7O/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(26)8-10/h1-9,16,26H,(H,20,24)(H3,19,21,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=31.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.366 g/mol  logS: -4.81114  SlogP: 2.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161103  Sterimol/B1: 3.2921  Sterimol/B2: 3.36433  Sterimol/B3: 5.59231
  Sterimol/B4: 7.66473  Sterimol/L: 15.5995 
 
 Surface and Volume Properties
  Accessible surface: 559.615  Positive charged surface: 329.912  Negative charged surface: 229.704  Volume: 314.5
  Hydrophobic surface: 291.017  Hydrophilic surface: 268.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.